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Questions related from Polina Kobchikova
So, my input file: ! PBEh-3c TightSCF Mass2016 NEB-TS FREQ %NEB NEB_END_XYZFILE "angle.xyz" NIMAGES 20 END * XYZFILE 0 1 linear.xyz I can swap files with structures, the error will always be...
14 January 2025 1,506 7 View
We are going to study some MOFs, but I have no experience at all. I did some calculations using GROMACS, so now I have the following questions: - as I understand, it is possible to evaluate the...
04 October 2024 2,184 2 View
I was given neutron tomograms of plant roots. I don't want to analyze them manually, whether they are different or not. For example, counting the number of nodes myself would be problematic. I saw...
26 August 2024 7,035 2 View
If I want to calculate molecular dynamics (Gromacs), do I first need to optimize the geometry of the molecule? For example, I first draw the molecule in Avogadro, and then what? I guess I can't...
29 July 2024 1,043 3 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
26 July 2024 3,452 5 View
Dear researchers, Here is my input file: # avogadro generated ORCA input file # Basic Mode # ! RHF SP def2-SVP Opt Freq MORead #! BP RI OPT FREQ def2-SVP def2/J MORead %moinp "co2.gbw" *...
13 June 2024 1,852 6 View